| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CNC(=O)NCC(=O)NC[C@@H](c2ccccc2)C3=c4ccccc4=[NH+]C3 |
| Molar mass | 427.2134 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.82702 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.528188 |
| InChI | InChI=1/C26H27N4O2/c31-25(18-30-26(32)29-15-19-9-3-1-4-10-19)28-16-22(20-11-5-2-6-12-20)23-17-27-24-14-8-7-13-21(23)24/h1-14,22,27H,15-18H2,(H,28,31)(H2,29,30,32)/t22-/m0/s1/f/h28-30H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1367.154606 |
| Input SMILES | O=C(NC[C@H](C1=c2ccccc2=[NH+]C1)c1ccccc1)CNC(=O)NCc1ccccc1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C26H27N4O2/c31-25(18-30-26(32)29-15-19-9-3-1-4-10-19)28-16-22(20-11-5-2-6-12-20)23-17-27-24-14-8-7-13-21(23)24/h1-14,22,27H,15-18H2,(H,28,31)(H2,29,30,32)/t22-/m0/s1 |
| Total Energy | -1367.128024 |
| Entropy | 3.019286D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1367.127079 |
| Standard InChI Key | InChIKey=JCLICYGTGHDLHW-QFIPXVFZSA-N |
| Final Isomeric SMILES | O=C(CNC(=O)NC[C]1[CH][CH][CH][CH][CH]1)NC[C@@H]([C]2[CH][CH][CH][CH][CH]2)C3=C4C=CC=C[C]4NC3 |
| SMILES | O=C(CNC(=O)NC[C]1[CH][CH][CH][CH][CH]1)NC[C@H](C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1367.217099 |
| Thermal correction to Energy | 0.554771 |
| Thermal correction to Enthalpy | 0.555715 |
| Thermal correction to Gibbs energy | 0.465695 |
