| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(ncn(c2=O)CC(=O)N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-])sc1C(=O)[O-] |
| Molar mass | 456.09778 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.34975 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.407202 |
| InChI | InChI=1/C20H18N5O6S/c1-12-16-18(32-17(12)20(28)29)21-11-24(19(16)27)10-15(26)23-8-6-22(7-9-23)13-2-4-14(5-3-13)25(30)31/h2-5,11H,6-10H2,1H3 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1886.333062 |
| Input SMILES | O=C(N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])Cn1cnc2c(c1=O)c(C)c(s2)C(=O)[O-] |
| Number of orbitals | 520 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C20H18N5O6S/c1-12-16-18(32-17(12)20(28)29)21-11-24(19(16)27)10-15(26)23-8-6-22(7-9-23)13-2-4-14(5-3-13)25(30)31/h2-5,11H,6-10H2,1H3 |
| Total Energy | -1886.307187 |
| Entropy | 2.961462D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1886.306243 |
| Standard InChI Key | InChIKey=ODJWVSKUZYPNGC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(S[C]2N=CN(CC(=O)N3CCN(CC3)[C]4[CH][CH][C]([CH][CH]4)N([O])[O])C(=O)[C]12)C([O])=O |
| SMILES | O=C(N1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])CN1C=N[C]2[C]([C]1=O)[C](=C(S2)[C]([O])=O)C |
| Gibbs energy | -1886.394539 |
| Thermal correction to Energy | 0.433077 |
| Thermal correction to Enthalpy | 0.434021 |
| Thermal correction to Gibbs energy | 0.345725 |
