| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CN2CCN(CC2)c3ccc(cc3[N+](=O)[O-])/C=C\4/C(=O)NC(=S)N=C4[O-] |
| Molar mass | 450.1236 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.27138 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.434226 |
| InChI | InChI=1/C22H21N5O4S/c28-20-17(21(29)24-22(32)23-20)12-16-6-7-18(19(13-16)27(30)31)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H2,23,24,28,29,32)/f/h23,32H/b17-12- |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1813.460213 |
| Input SMILES | S=C1NC(=O)/C(=C/c2ccc(c(c2)[N+](=O)[O-])N2CCN(CC2)Cc2ccccc2)/C(=N1)[O-] |
| Number of orbitals | 524 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C22H21N5O4S/c28-20-17(21(29)24-22(32)23-20)12-16-6-7-18(19(13-16)27(30)31)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H2,23,24,28,29,32) |
| Total Energy | -1813.434786 |
| Entropy | 2.963274D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1813.433842 |
| Standard InChI Key | InChIKey=DCNYEAUNCOPILM-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C]([CH][CH][C]1N2CCN(CC2)C[C]3[CH][CH][CH][CH][CH]3)/C=C/4C(=O)[N][C](S)NC4=O |
| SMILES | O=C1N[C](S)[N][C](=O)/C/1=C\[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])N1CCN(CC1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1813.522192 |
| Thermal correction to Energy | 0.459653 |
| Thermal correction to Enthalpy | 0.460597 |
| Thermal correction to Gibbs energy | 0.372247 |
