| 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 | 11.81917 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.679313 |
| InChI | InChI=1/C29H36N3O4/c1-4-5-14-24(33)19-31(20-25-15-11-18-35-25)21-26-22(2)30-32(23-12-7-6-8-13-23)29(26)36-28-17-10-9-16-27(28)34-3/h6-13,15-18,24,31,33H,4-5,14,19-21H2,1-3H3/t24-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1974.967045 |
| 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/C29H36N3O4/c1-4-5-14-24(33)19-31(20-25-15-11-18-35-25)21-26-22(2)30-32(23-12-7-6-8-13-23)29(26)36-28-17-10-9-16-27(28)34-3/h6-13,15-18,24,31,33H,4-5,14,19-21H2,1-3H3/t24-/m1/s1 |
| Total Energy | -1974.931714 |
| Entropy | 3.639980D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1974.93077 |
| Standard InChI Key | InChIKey=HFZVXMSFHCRHFP-XMMPIXPASA-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 | -1975.039296 |
| Thermal correction to Energy | 0.714644 |
| Thermal correction to Enthalpy | 0.715588 |
| Thermal correction to Gibbs energy | 0.607063 |
