| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(Cc1nnc(o1)c2cccs2)C(=O)C[NH+]3CCN(CC3)S(=O)(=O)c4ccccc4 |
| Molar mass | 490.15827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97181 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.537419 |
| InChI | InChI=1/C22H28N5O4S2/c1-2-10-26(16-20-23-24-22(31-20)19-9-6-15-32-19)21(28)17-25-11-13-27(14-12-25)33(29,30)18-7-4-3-5-8-18/h3-9,15,25H,2,10-14,16-17H2,1H3 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2215.27827 |
| Input SMILES | CCCN(C(=O)C[NH+]1CCN(CC1)S(=O)(=O)c1ccccc1)Cc1nnc(o1)c1cccs1 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C22H28N5O4S2/c1-2-10-26(16-20-23-24-22(31-20)19-9-6-15-32-19)21(28)17-25-11-13-27(14-12-25)33(29,30)18-7-4-3-5-8-18/h3-9,15,25H,2,10-14,16-17H2,1H3 |
| Total Energy | -2215.249198 |
| Entropy | 3.283113D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2215.248254 |
| Standard InChI Key | InChIKey=MMPXVHKJPDLCGK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN(Cc1oc(nn1)c2sccc2)C(=O)C[NH]3CCN(CC3)[S](=O)(=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCC[N]([C](=O)C[NH]1CCN(CC1)S(=O)(=O)[C]1[CH][CH][CH][CH][CH]1)Cc1nnc(o1)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2215.34614 |
| Thermal correction to Energy | 0.56649 |
| Thermal correction to Enthalpy | 0.567434 |
| Thermal correction to Gibbs energy | 0.469548 |
