| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)ccc(c2NC(=S)NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCCCC4)O |
| Molar mass | 450.13618 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.68473 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.458523 |
| InChI | InChI=1/C23H22N4O4S/c28-20-11-9-15-6-2-3-7-17(15)21(20)24-23(32)25-22(29)16-8-10-18(19(14-16)27(30)31)26-12-4-1-5-13-26/h2-3,6-11,14,28H,1,4-5,12-13H2,(H2,24,25,29,32)/f/h24-25H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1797.969196 |
| Input SMILES | S=C(Nc1c(O)ccc2c1cccc2)NC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCC1 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H22N4O4S/c28-20-11-9-15-6-2-3-7-17(15)21(20)24-23(32)25-22(29)16-8-10-18(19(14-16)27(30)31)26-12-4-1-5-13-26/h2-3,6-11,14,28H,1,4-5,12-13H2,(H2,24,25,29,32) |
| Total Energy | -1797.943181 |
| Entropy | 2.927654D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1797.942236 |
| Standard InChI Key | InChIKey=GQMDTMYYMNTINI-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C]([CH][CH][C]1N2CCCCC2)C(=O)NC(=S)N[C]3[C](O)C=C[C]4C=CC=C[C]34 |
| SMILES | S=[C]([NH][C]1[C]([CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)O)NC(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])N1CCCCC1 |
| Gibbs energy | -1798.029524 |
| Thermal correction to Energy | 0.484539 |
| Thermal correction to Enthalpy | 0.485483 |
| Thermal correction to Gibbs energy | 0.398196 |
