| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)NC(=O)c1cc(cnc1N2CC[NH2+]CC2)NS(=O)(=O)c3cc(c(cc3C)C)C |
| Molar mass | 460.23824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83032 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.6059 |
| InChI | InChI=1/C23H34N5O3S/c1-6-18(5)26-23(29)20-13-19(14-25-22(20)28-9-7-24-8-10-28)27-32(30,31)21-12-16(3)15(2)11-17(21)4/h11-14,18,27H,6-10,24H2,1-5H3,(H,26,29)/t18-/m0/s1/f/h26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1784.259708 |
| Input SMILES | CC[C@@H](NC(=O)c1cc(cnc1N1CC[NH2+]CC1)NS(=O)(=O)c1cc(C)c(cc1C)C)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H34N5O3S/c1-6-18(5)26-23(29)20-13-19(14-25-22(20)28-9-7-24-8-10-28)27-32(30,31)21-12-16(3)15(2)11-17(21)4/h11-14,18,27H,6-10,24H2,1-5H3,(H,26,29)/t18-/m0/s1 |
| Total Energy | -1784.228865 |
| Entropy | 3.242998D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1784.227921 |
| Standard InChI Key | InChIKey=WVXPPRRQEFOXJF-SFHVURJKSA-N |
| Final Isomeric SMILES | CC[C@H](C)NC(=O)[C]1[CH][C]([CH][N][C]1N2CC[NH2]CC2)N[S](=O)(=O)[C]3[CH][C](C)[C](C)[CH][C]3C |
| SMILES | CC[C@@H]([NH][C](=O)[C]1[CH][C]([CH][N][C]1N1CC[NH2]CC1)NS(=O)(=O)[C]1[CH][C]([C]([CH][C]1C)C)C)C |
| Gibbs energy | -1784.324611 |
| Thermal correction to Energy | 0.636743 |
| Thermal correction to Enthalpy | 0.637687 |
| Thermal correction to Gibbs energy | 0.540997 |
