| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[NH+]1CCC(=CC1)N/N=C(/c2ccccc2NS(=O)(=O)c3cccs3)\O |
| Molar mass | 421.13681 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01862 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.468383 |
| InChI | InChI=1/C19H25N4O3S2/c1-14(2)23-11-9-15(10-12-23)20-21-19(24)16-6-3-4-7-17(16)22-28(25,26)18-8-5-13-27-18/h3-9,13-14,20,22-23H,10-12H2,1-2H3,(H,21,24)/f/h24H/b21-19- |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1970.645423 |
| Input SMILES | O/C(=N\NC1=CC[NH+](CC1)C(C)C)/c1ccccc1NS(=O)(=O)c1cccs1 |
| Number of orbitals | 478 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C19H25N4O3S2/c1-14(2)23-11-9-15(10-12-23)20-21-19(24)16-6-3-4-7-17(16)22-28(25,26)18-8-5-13-27-18/h3-9,13-14,20,22-23H,10-12H2,1-2H3,(H,21,24) |
| Total Energy | -1970.62001 |
| Entropy | 2.897434D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1970.619066 |
| Standard InChI Key | InChIKey=YELGXSKGVRQUCH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[NH]1CCC(=CC1)N\N=C(O)\[C]2[CH][CH][CH][CH][C]2N[S](=O)(=O)c3sccc3 |
| SMILES | CC([NH]1CCC(=CC1)N/N=C(/[C]1[CH][CH][CH][CH][C]1NS(=O)(=O)C1=[CH][CH]=[CH]S1)\O)C |
| Gibbs energy | -1970.705453 |
| Thermal correction to Energy | 0.493795 |
| Thermal correction to Enthalpy | 0.49474 |
| Thermal correction to Gibbs energy | 0.408352 |
