| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/NCc3ccncc3)\[O-])c4ccc(cc4)[N+](=O)[O-])C(=O)OC(C)C |
| Molar mass | 506.14982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.89096 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.49946 |
| InChI | InChI=1/C25H24N5O5S/c1-15(2)35-24(32)22-16(3)28-25-29(23(22)18-4-6-19(7-5-18)30(33)34)20(14-36-25)12-21(31)27-13-17-8-10-26-11-9-17/h4-12,14-15,23,27H,13H2,1-3H3/t23-/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2004.174886 |
| Input SMILES | CC(OC(=O)C1=C(C)N=C2N([C@@H]1c1ccc(cc1)[N+](=O)[O-])C(=CS2)/C=C(/NCc1ccncc1)\[O-])C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C25H24N5O5S/c1-15(2)35-24(32)22-16(3)28-25-29(23(22)18-4-6-19(7-5-18)30(33)34)20(14-36-25)12-21(31)27-13-17-8-10-26-11-9-17/h4-12,14-15,23,27H,13H2,1-3H3/t23-/m1/s1 |
| Total Energy | -2004.143652 |
| Entropy | 3.376052D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2004.142708 |
| Standard InChI Key | InChIKey=INJIKXASXHMSBX-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2SC=C([CH][C]([O])NC[C]3[CH][CH][N][CH][CH]3)N2[C@H]([C]4[CH][CH][C]([CH][CH]4)N([O])[O])[C]1C(=O)OC(C)C |
| SMILES | CC(O[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])[C](=CS2)[CH][C]([O])NC[C]1[CH][CH][N][CH][CH]1)C)=O)C |
| Gibbs energy | -2004.243365 |
| Thermal correction to Energy | 0.530694 |
| Thermal correction to Enthalpy | 0.531639 |
| Thermal correction to Gibbs energy | 0.430981 |
