| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(no1)[C@@H]2C(=C(NO2)C)C(=O)N3C[C@@H](C4(C3)CC[NH2+]CC4)C(=O)N[C@@H](C)C5=C(N=N[C@@H]5C)C |
| Molar mass | 498.28288 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6872 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.660778 |
| InChI | InChI=1/C25H38N7O4/c1-13-10-19(31-35-13)22-21(17(5)30-36-22)24(34)32-11-18(25(12-32)6-8-26-9-7-25)23(33)27-14(2)20-15(3)28-29-16(20)4/h10,14-15,18-19,22,30-31H,6-9,11-12,26H2,1-5H3,(H,27,33)/t14-,15+,18+,19-,22+/m0/s1/f/h27H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1647.247804 |
| Input SMILES | O=C([C@H]1CN(CC21CC[NH2+]CC2)C(=O)C1=C(C)NO[C@@H]1c1noc(c1)C)N[C@H](C1=C(C)N=N[C@@H]1C)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C25H38N7O4/c1-13-10-19(31-35-13)22-21(17(5)30-36-22)24(34)32-11-18(25(12-32)6-8-26-9-7-25)23(33)27-14(2)20-15(3)28-29-16(20)4/h10,14-15,18-19,22,30-31H,6-9,11-12,26H2,1-5H3,(H,27,33)/t14-,15+,18+,19-,22+/m0/s1 |
| Total Energy | -1647.214251 |
| Entropy | 3.500184D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1647.213307 |
| Standard InChI Key | InChIKey=HCZUKULTLUKWLF-ZFXNLMIMSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)C3=C(C)NO[C@@H]3[C@H]4NOC(=C4)C)C5=C(C)N=N[C@@H]5C |
| SMILES | CC1=C[C@H](NO1)[C@H]1ONC(=C1C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)N[C@H](C1=C(C)N=N[C@@H]1C)C)C |
| Gibbs energy | -1647.317665 |
| Thermal correction to Energy | 0.694331 |
| Thermal correction to Enthalpy | 0.695275 |
| Thermal correction to Gibbs energy | 0.590917 |
