| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)N([C@H](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4cc(ccc4[O-])[N+](=O)[O-])Cl |
| Molar mass | 512.19522 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.49942 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.592344 |
| InChI | InChI=1/C27H31ClN3O5/c28-22-13-7-8-14-23(22)30(27(34)21-17-20(31(35)36)15-16-24(21)32)25(18-9-3-1-4-10-18)26(33)29-19-11-5-2-6-12-19/h7-8,13-19,25H,1-6,9-12H2,(H,29,33)/t25-/m1/s1/f/h29H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2037.015727 |
| Input SMILES | O=C([C@H](N(c1ccccc1Cl)C(=O)c1cc(ccc1[O-])[N+](=O)[O-])C1CCCCC1)NC1CCCCC1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C27H31ClN3O5/c28-22-13-7-8-14-23(22)30(27(34)21-17-20(31(35)36)15-16-24(21)32)25(18-9-3-1-4-10-18)26(33)29-19-11-5-2-6-12-19/h7-8,13-19,25H,1-6,9-12H2,(H,29,33)/t25-/m1/s1 |
| Total Energy | -2036.984918 |
| Entropy | 3.304813D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2036.983974 |
| Standard InChI Key | InChIKey=NCEFJCHUTDWDFB-RUZDIDTESA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C](C(=O)C=C1)C(=O)N([C]2[CH][CH][CH][CH][C]2Cl)[C@H](C3CCCCC3)C(=O)NC4CCCCC4 |
| SMILES | O=C([C@H](N([C]1[CH][CH][CH][CH][C]1Cl)C(=O)[C]1[CH][C]([CH]=[CH][C]1=O)[N]([O])[O])C1CCCCC1)NC1CCCCC1 |
| Gibbs energy | -2037.082507 |
| Thermal correction to Energy | 0.623153 |
| Thermal correction to Enthalpy | 0.624097 |
| Thermal correction to Gibbs energy | 0.525564 |
