| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(c(c(=O)n(c1=S)C)[C@H](c2ccccc2[N+](=O)[O-])C3C(=O)N(C(=S)N(C3=O)C)C)[O-] |
| Molar mass | 476.06985 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.55112 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.401738 |
| InChI | InChI=1/C19H20N5O6S2/c1-20-14(25)12(15(26)21(2)18(20)31)11(9-7-5-6-8-10(9)24(29)30)13-16(27)22(3)19(32)23(4)17(13)28/h5-8,11-12,31-32H,1-4H3/t11-/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2246.031075 |
| Input SMILES | CN1C(=S)N(C)C(=O)C(C1=O)[C@H](c1c([O-])n(C)c(=S)n(c1=O)C)c1ccccc1[N+](=O)[O-] |
| Number of orbitals | 524 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C19H20N5O6S2/c1-20-14(25)12(15(26)21(2)18(20)31)11(9-7-5-6-8-10(9)24(29)30)13-16(27)22(3)19(32)23(4)17(13)28/h5-8,11-12,31-32H,1-4H3/t11-/m1/s1 |
| Total Energy | -2246.003288 |
| Entropy | 3.006004D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2246.002344 |
| Standard InChI Key | InChIKey=XFJZVVGBSPBPIY-LLVKDONJSA-N |
| Final Isomeric SMILES | CN1[C]([O])[C]([C@H]([C]2[CH][CH][CH][CH][C]2N([O])[O])C3C(=O)N(C)[C](S)N(C)C3=O)C(=O)N(C)[C]1S |
| SMILES | CN1[C](S)N(C)C(=O)[C@H](C1=O)[C@H]([C]1[C](=O)[N]([C]([N]([C]1[O])C)S)C)[C]1[CH][CH][CH][CH][C]1[N]([O])[O] |
| Gibbs energy | -2246.091968 |
| Thermal correction to Energy | 0.429526 |
| Thermal correction to Enthalpy | 0.43047 |
| Thermal correction to Gibbs energy | 0.340846 |
