| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=C([C@@H](N2C(=CSC2=N1)/C=C(/N3CCOCC3)\[O-])c4ccc(cc4)[N+](=O)[O-])C(=O)OC |
| Molar mass | 471.13383 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.84633 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.471389 |
| InChI | InChI=1/C22H23N4O6S/c1-3-17-19(21(28)31-2)20(14-4-6-15(7-5-14)26(29)30)25-16(13-33-22(25)23-17)12-18(27)24-8-10-32-11-9-24/h4-7,12-13,20H,3,8-11H2,1-2H3/t20-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1910.395186 |
| Input SMILES | COC(=O)C1=C(CC)N=C2N([C@H]1c1ccc(cc1)[N+](=O)[O-])C(=CS2)/C=C(/N1CCOCC1)\[O-] |
| Number of orbitals | 545 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C22H23N4O6S/c1-3-17-19(21(28)31-2)20(14-4-6-15(7-5-14)26(29)30)25-16(13-33-22(25)23-17)12-18(27)24-8-10-32-11-9-24/h4-7,12-13,20H,3,8-11H2,1-2H3/t20-/m0/s1 |
| Total Energy | -1910.366617 |
| Entropy | 3.113165D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1910.365673 |
| Standard InChI Key | InChIKey=JDEYRXBTMKJGPL-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC[C]1[N][C]2SC=C([CH][C]([O])N3CCOCC3)N2[C@@H]([C]4[CH][CH][C]([CH][CH]4)N([O])[O])[C]1C(=O)OC |
| SMILES | CO[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])N1CCOCC1)CC)=O |
| Gibbs energy | -1910.458492 |
| Thermal correction to Energy | 0.499958 |
| Thermal correction to Enthalpy | 0.500902 |
| Thermal correction to Gibbs energy | 0.408083 |
