| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1nc(nc(n1)/N=C\NCc2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-])NCc4ccccc4 |
| Molar mass | 506.15816 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.60418 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.493421 |
| InChI | InChI=1/C24H25ClN8O3/c1-32(2)24-30-22(27-13-16-6-4-3-5-7-16)29-23(31-24)28-15-26-14-18-9-11-21(36-18)19-10-8-17(33(34)35)12-20(19)25/h3-12,15,34-35H,13-14H2,1-2H3,(H2,26,27,28,29,30,31)/f/h26-27H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2041.30467 |
| Input SMILES | CN(c1nc(/N=C\NCc2ccc(o2)c2ccc(cc2Cl)[N+](=O)[O-])nc(n1)NCc1ccccc1)C |
| Number of orbitals | 590 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C24H25ClN8O3/c1-32(2)24-30-22(27-13-16-6-4-3-5-7-16)29-23(31-24)28-15-26-14-18-9-11-21(36-18)19-10-8-17(33(34)35)12-20(19)25/h3-12,15,34-35H,13-14H2,1-2H3,(H2,26,27,28,29,30,31) |
| Total Energy | -2041.273377 |
| Entropy | 3.542848D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2041.272433 |
| Standard InChI Key | InChIKey=YKRFLGBKUBMRCS-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(C)c1nc(NCc2ccccc2)nc(N=CNCc3oc(cc3)c4ccc(cc4Cl)N(O)O)n1 |
| SMILES | ON(c1ccc(c(c1)Cl)c1ccc(o1)CN/C=N/c1nc(NCc2ccccc2)nc(n1)N(C)C)O |
| Gibbs energy | -2041.378063 |
| Thermal correction to Energy | 0.524713 |
| Thermal correction to Enthalpy | 0.525658 |
| Thermal correction to Gibbs energy | 0.420027 |
