| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCCc4c[nH]c5c4cccc5)OC |
| Molar mass | 491.26583 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.6684 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.654011 |
| InChI | InChI=1/C28H35N4O4/c1-35-20-7-8-25(36-2)22(15-20)27(34)32-17-23(28(18-32)10-13-29-14-11-28)26(33)30-12-9-19-16-31-24-6-4-3-5-21(19)24/h3-8,15-16,23,31H,9-14,17-18,29H2,1-2H3,(H,30,33)/t23-/m0/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1597.096095 |
| Input SMILES | COc1ccc(cc1C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCCc1c[nH]c2c1cccc2)OC |
| Number of orbitals | 610 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C28H35N4O4/c1-35-20-7-8-25(36-2)22(15-20)27(34)32-17-23(28(18-32)10-13-29-14-11-28)26(33)30-12-9-19-16-31-24-6-4-3-5-21(19)24/h3-8,15-16,23,31H,9-14,17-18,29H2,1-2H3,(H,30,33)/t23-/m0/s1 |
| Total Energy | -1597.064783 |
| Entropy | 3.368640D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1597.063839 |
| Standard InChI Key | InChIKey=VGUNSTWBFIIIRZ-QHCPKHFHSA-N |
| Final Isomeric SMILES | COc1ccc(OC)c(c1)C(=O)N2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C5(CC[NH2]CC5)C2 |
| SMILES | COc1ccc(cc1C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NCCc1c[nH]c2c1cccc2)OC |
| Gibbs energy | -1597.164275 |
| Thermal correction to Energy | 0.685322 |
| Thermal correction to Enthalpy | 0.686266 |
| Thermal correction to Gibbs energy | 0.585831 |
