| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)NS(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)c2cccc(c2)[N+](=O)[O-] |
| Molar mass | 436.08751 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07602 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.404576 |
| InChI | InChI=1/C18H20N4O5S2/c1-18(2,3)21-29(26,27)15-9-7-13(8-10-15)19-17(28)20-16(23)12-5-4-6-14(11-12)22(24)25/h4-11H,1-3H3,(H,21,26,27)(H2,19,20,23,28)/f/h19-21H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2079.817815 |
| Input SMILES | S=C(NC(=O)c1cccc(c1)[N+](=O)[O-])Nc1ccc(cc1)S(=O)(=O)NC(C)(C)C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C18H20N4O5S2/c1-18(2,3)21-29(26,27)15-9-7-13(8-10-15)19-17(28)20-16(23)12-5-4-6-14(11-12)22(24)25/h4-11H,1-3H3,(H,21,26,27)(H2,19,20,23,28) |
| Total Energy | -2079.791424 |
| Entropy | 2.998491D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2079.79048 |
| Standard InChI Key | InChIKey=LPVJOHWXGAIFAT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)N[S]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)[C]2[CH][CH][CH][C]([CH]2)N([O])[O] |
| SMILES | S=C(NC(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])N[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)NC(C)(C)C |
| Gibbs energy | -2079.87988 |
| Thermal correction to Energy | 0.430967 |
| Thermal correction to Enthalpy | 0.431911 |
| Thermal correction to Gibbs energy | 0.342511 |
