| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)[C@H](CNc1ccc(cc1[N+](=O)[O-])C(=O)N[C@@H](C)C(=O)[O-])c2ccccc2Cl |
| Molar mass | 462.167 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.72853 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.518926 |
| InChI | InChI=1/C22H27ClN4O5/c1-4-26(5-2)20(16-8-6-7-9-17(16)23)13-24-18-11-10-15(12-19(18)27(31)32)21(28)25-14(3)22(29)30/h6-12,14,20,24,26H,4-5,13H2,1-3H3,(H,25,28)/t14-,20+/m0/s1/f/h25H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1899.706477 |
| Input SMILES | CC[NH+]([C@@H](c1ccccc1Cl)CNc1ccc(cc1[N+](=O)[O-])C(=O)N[C@H](C(=O)[O-])C)CC |
| Number of orbitals | 538 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C22H27ClN4O5/c1-4-26(5-2)20(16-8-6-7-9-17(16)23)13-24-18-11-10-15(12-19(18)27(31)32)21(28)25-14(3)22(29)30/h6-12,14,20,24,26H,4-5,13H2,1-3H3,(H,25,28)/t14-,20+/m0/s1 |
| Total Energy | -1899.676985 |
| Entropy | 3.184404D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1899.676041 |
| Standard InChI Key | InChIKey=DHESRQNKGDQAST-VBKZILBWSA-N |
| Final Isomeric SMILES | CC[NH](CC)[C@H](CN[C]1[CH][CH][C]([CH][C]1N([O])[O])C(=O)N[C@@H](C)C([O])=O)[C]2[CH][CH][CH][CH][C]2Cl |
| SMILES | CC[NH]([C@@H]([C]1[CH][CH][CH][CH][C]1Cl)CN[C]1[CH][CH][C]([CH][C]1[N]([O])[O])[C]([NH][C@H]([C]([O])=O)C)=O)CC |
| Gibbs energy | -1899.770984 |
| Thermal correction to Energy | 0.548418 |
| Thermal correction to Enthalpy | 0.549363 |
| Thermal correction to Gibbs energy | 0.454419 |
