| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1OCC2=NN3C(=[NH2+])/C(=C\c4ccc(o4)c5cc(ccc5C)[N+](=O)[O-])/C(=O)N=C3S2 |
| Molar mass | 502.11852 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.07926 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.453813 |
| InChI | InChI=1/C25H29N5O5S/c1-14-7-8-16(30(32)33)11-18(14)21-10-9-17(35-21)12-19-23(26)29-25(27-24(19)31)36-22(28-29)13-34-20-6-4-3-5-15(20)2/h3-8,11,17,19,21,23,32-33H,9-10,12-13,26H2,1-2H3/t17-,19+,21-,23+/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2001.585295 |
| Input SMILES | O=C1N=c2sc(nn2C(=[NH2+])/C/1=C\c1ccc(o1)c1cc(ccc1C)[N+](=O)[O-])COc1ccccc1C |
| Number of orbitals | 584 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C25H29N5O5S/c1-14-7-8-16(30(32)33)11-18(14)21-10-9-17(35-21)12-19-23(26)29-25(27-24(19)31)36-22(28-29)13-34-20-6-4-3-5-15(20)2/h3-8,11,17,19,21,23,32-33H,9-10,12-13,26H2,1-2H3/t17-,19+,21-,23+/m1/s1 |
| Total Energy | -2001.555987 |
| Entropy | 3.229549D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2001.555043 |
| Standard InChI Key | InChIKey=MPZQUFUIKWMSNH-DYJCROTPSA-N |
| Final Isomeric SMILES | Cc1ccccc1OCC2=NN3[C@H](N)[C@H](C[C@H]4CC[C@@H](O4)c5cc(ccc5C)N(O)O)C(=O)N=C3S2 |
| SMILES | ON(c1ccc(c(c1)[C@H]1CC[C@@H](O1)C[C@@H]1C(=O)N=c2n([C@@H]1N)nc(s2)COc1ccccc1C)C)O |
| Gibbs energy | -2001.651332 |
| Thermal correction to Energy | 0.483121 |
| Thermal correction to Enthalpy | 0.484065 |
| Thermal correction to Gibbs energy | 0.387775 |
