| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)Nc3cccc(c3)S(=O)(=O)NC4=[NH+]CCC4 |
| Molar mass | 462.18112 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83032 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.533585 |
| InChI | InChI=1/C21H28N5O5S/c1-14-6-2-3-10-21(14)19(28)26(20(29)24-21)13-18(27)23-15-7-4-8-16(12-15)32(30,31)25-17-9-5-11-22-17/h4,7-8,12,14H,2-3,5-6,9-11,13H2,1H3,(H,23,27)(H,24,29)(H2,22,25,30,31)/t14-,21+/m1/s1/f/h22-25H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1854.909634 |
| Input SMILES | O=C(CN1C(=O)N[C@@]2(C1=O)CCCC[C@H]2C)Nc1cccc(c1)S(=O)(=O)NC1=[NH+]CCC1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C21H28N5O5S/c1-14-6-2-3-10-21(14)19(28)26(20(29)24-21)13-18(27)23-15-7-4-8-16(12-15)32(30,31)25-17-9-5-11-22-17/h4,7-8,12,14H,2-3,5-6,9-11,13H2,1H3,(H,23,27)(H,24,29)(H2,22,25,30,31)/t14-,21+/m1/s1 |
| Total Energy | -1854.881357 |
| Entropy | 3.169042D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1854.880413 |
| Standard InChI Key | InChIKey=DHZUNZFZRIUDMF-SZNDQCEHSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N[C]3[CH][CH][CH][C]([CH]3)[S]([O])(=O)N[C]4CCCN4)C2=O |
| SMILES | O=C(CN1C(=O)N[C@@]2(C1=O)CCCC[C@H]2C)N[C]1[CH][CH][CH][C]([CH]1)[S@]([O])(=O)[NH][C]1[NH]CCC1 |
| Gibbs energy | -1854.974898 |
| Thermal correction to Energy | 0.561862 |
| Thermal correction to Enthalpy | 0.562806 |
| Thermal correction to Gibbs energy | 0.468321 |
