| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[NH+](CCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NCCNc2cnccn2)C(C)C |
| Molar mass | 466.22365 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.3171 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.580227 |
| InChI | InChI=1/C20H32N7O4S/c1-15(2)26(16(3)4)12-11-25-32(30,31)17-5-6-18(19(13-17)27(28)29)22-9-10-24-20-14-21-7-8-23-20/h5-8,13-16,22,26H,9-12H2,1-4H3,(H,23,24)(H,25,30,31)/f/h24-25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1853.095775 |
| Input SMILES | [O-][N+](=O)c1cc(ccc1NCCNc1cnccn1)S(=O)(=O)NCC[NH+](C(C)C)C(C)C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C20H32N7O4S/c1-15(2)26(16(3)4)12-11-25-32(30,31)17-5-6-18(19(13-17)27(28)29)22-9-10-24-20-14-21-7-8-23-20/h5-8,13-16,22,26H,9-12H2,1-4H3,(H,23,24)(H,25,30,31) |
| Total Energy | -1853.064554 |
| Entropy | 3.410968D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1853.06361 |
| Standard InChI Key | InChIKey=MIPHSOPLYJHJFI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[NH](CCN[S]([O])(=O)[C]1[CH][CH][C](NCCN[C]2[CH][N][CH][CH][N]2)[C]([CH]1)N([O])[O])C(C)C |
| SMILES | CC([NH](C(C)C)CCN[S@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])[NH]CCN[C]1[CH][N][CH][CH][N]1)C |
| Gibbs energy | -1853.165308 |
| Thermal correction to Energy | 0.611448 |
| Thermal correction to Enthalpy | 0.612392 |
| Thermal correction to Gibbs energy | 0.510694 |
