| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCNC(=O)CN(C)C(=O)c1ccc(c(c1)NS(=O)(=O)c2c(cc(cc2C)C)C)N3CC[NH2+]CC3 |
| Molar mass | 516.26445 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.82216 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.679306 |
| InChI | InChI=1/C27H37ClN4O4/c1-3-7-21-22(26(34)32(29-21)19-10-4-9-18(28)14-19)23-24(30-12-5-8-17(2)15-30)27(35)31(25(23)33)16-20-11-6-13-36-20/h4,9-10,14,17,20-22,26,29,34H,3,5-8,11-13,15-16H2,1-2H3/t17-,20-,21-,22-,26-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1974.966849 |
| Input SMILES | CCCNC(=O)CN(C(=O)c1ccc(c(c1)NS(=O)(=O)c1c(C)cc(cc1C)C)N1CC[NH2+]CC1)C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C27H37ClN4O4/c1-3-7-21-22(26(34)32(29-21)19-10-4-9-18(28)14-19)23-24(30-12-5-8-17(2)15-30)27(35)31(25(23)33)16-20-11-6-13-36-20/h4,9-10,14,17,20-22,26,29,34H,3,5-8,11-13,15-16H2,1-2H3/t17-,20-,21-,22-,26-/m1/s1 |
| Total Energy | -1974.931462 |
| Entropy | 3.654972D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1974.930518 |
| Standard InChI Key | InChIKey=PHMVSGKDXHYGNJ-HVCRYRDYSA-N |
| Final Isomeric SMILES | CCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2]CC2)c(N[S](O)(=O)c3c(C)cc(C)cc3C)c1 |
| SMILES | CCCNC(=O)CN(C(=O)c1ccc(c(c1)N[S@](=O)(c1c(C)cc(cc1C)C)O)N1CC[NH2]CC1)C |
| Gibbs energy | -1975.039491 |
| Thermal correction to Energy | 0.714693 |
| Thermal correction to Enthalpy | 0.715637 |
| Thermal correction to Gibbs energy | 0.606664 |
