| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCCNc1nc(c(c(n1)Nc2c(c3c(s2)CCC3)C(=O)N)[N+](=O)[O-])N |
| Molar mass | 407.13757 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.88282 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.419553 |
| InChI | InChI=1/C16H21N7O4S/c1-27-7-3-6-19-16-20-12(17)11(23(25)26)14(22-16)21-15-10(13(18)24)8-4-2-5-9(8)28-15/h2-7H2,1H3,(H2,18,24)(H4,17,19,20,21,22)/f/h19,21H,17-18H2 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1695.718296 |
| Input SMILES | COCCCNc1nc(N)c(c(n1)Nc1sc2c(c1C(=O)N)CCC2)[N+](=O)[O-] |
| Number of orbitals | 466 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C16H21N7O4S/c1-27-7-3-6-19-16-20-12(17)11(23(25)26)14(22-16)21-15-10(13(18)24)8-4-2-5-9(8)28-15/h2-7H2,1H3,(H2,18,24)(H4,17,19,20,21,22) |
| Total Energy | -1695.69219 |
| Entropy | 2.939192D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1695.691246 |
| Standard InChI Key | InChIKey=FCCXPDYQXJWKPH-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCCN[C]1[N][C](N)[C]([C]([N]1)Nc2sc3CCCc3c2C(N)=O)N([O])[O] |
| SMILES | COCCC[NH][C]1[N][C]([C]([C]([N]1)[NH2])[N]([O])[O])N[C]1SC2=[C]([C]=1C(=O)N)CCC2 |
| Gibbs energy | -1695.778878 |
| Thermal correction to Energy | 0.445659 |
| Thermal correction to Enthalpy | 0.446604 |
| Thermal correction to Gibbs energy | 0.358971 |
