| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4ccccc4[N+](=O)[O-])CCC3 |
| Molar mass | 416.0613 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.24254 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.354859 |
| InChI | InChI=1/C18H16N4O4S2/c1-21-17(24)15-10-5-4-8-13(10)28-16(15)20-18(21)27-9-14(23)19-11-6-2-3-7-12(11)22(25)26/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,23)/f/h19H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -2002.774141 |
| Input SMILES | O=C(Nc1ccccc1[N+](=O)[O-])CSc1nc2sc3c(c2c(=O)n1C)CCC3 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 352 |
| Standard InChI | InChI=1S/C18H16N4O4S2/c1-21-17(24)15-10-5-4-8-13(10)28-16(15)20-18(21)27-9-14(23)19-11-6-2-3-7-12(11)22(25)26/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,23) |
| Total Energy | -2002.750646 |
| Entropy | 2.769814D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2002.749701 |
| Standard InChI Key | InChIKey=SYAXAFUMHCBAMG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1[C]([N][C]2SC3=C(CCC3)[C]2C1=O)SCC(=O)N[C]4[CH][CH][CH][CH][C]4N([O])[O] |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1[N]([O])[O])CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1C)CCC3 |
| Gibbs energy | -2002.832283 |
| Thermal correction to Energy | 0.378355 |
| Thermal correction to Enthalpy | 0.379299 |
| Thermal correction to Gibbs energy | 0.296717 |
