| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)C[NH+]2C[C@@H](C[C@H]2C(=O)NCCc3ccc(cc3)F)n4cc(nn4)C(=O)OC |
| Molar mass | 494.25674 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17182 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.623069 |
| InChI | InChI=1/C27H37FN5O3/c1-18(2)21-8-4-20(5-9-21)15-32-16-23(33-17-24(30-31-33)27(35)36-3)14-25(32)26(34)29-13-12-19-6-10-22(28)11-7-19/h4-11,18,23-25,30-32H,12-17H2,1-3H3,(H,29,34)/t23-,24-,25+/m1/s1/f/h29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1637.112655 |
| Input SMILES | COC(=O)c1nnn(c1)[C@H]1C[NH+]([C@@H](C1)C(=O)NCCc1ccc(cc1)F)Cc1ccc(cc1)C(C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C27H37FN5O3/c1-18(2)21-8-4-20(5-9-21)15-32-16-23(33-17-24(30-31-33)27(35)36-3)14-25(32)26(34)29-13-12-19-6-10-22(28)11-7-19/h4-11,18,23-25,30-32H,12-17H2,1-3H3,(H,29,34)/t23-,24-,25+/m1/s1 |
| Total Energy | -1637.080395 |
| Entropy | 3.517558D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1637.07945 |
| Standard InChI Key | InChIKey=KIDCBBHACWMVIW-SDHSZQHLSA-N |
| Final Isomeric SMILES | COC(=O)[C@H]1CN(NN1)[C@@H]2C[C@H]([NH](C2)Cc3ccc(cc3)C(C)C)C(=O)NCCc4ccc(F)cc4 |
| SMILES | COC(=O)[C@@H]1NNN(C1)[C@H]1C[NH]([C@@H](C1)C(=O)NCCc1ccc(cc1)F)Cc1ccc(cc1)C(C)C |
| Gibbs energy | -1637.184326 |
| Thermal correction to Energy | 0.65533 |
| Thermal correction to Enthalpy | 0.656274 |
| Thermal correction to Gibbs energy | 0.551398 |
