| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)C(=O)N(C2=O)CCN3c4ccccc4/C(=N\NC(=O)c5ccc(cc5)[N+](=O)[O-])/C3=O |
| Molar mass | 483.11788 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.43846 |
| Number of basis functions | 574 |
| Zero Point Vibrational Energy | 0.423809 |
| InChI | InChI=1/C25H19N5O6/c31-22(15-9-11-16(12-10-15)30(35)36)27-26-21-19-7-3-4-8-20(19)28(25(21)34)13-14-29-23(32)17-5-1-2-6-18(17)24(29)33/h1-12,35-36H,13-14H2,(H,27,31)/b26-21+/f/h27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1677.534679 |
| Input SMILES | O=C1N(CCN2C(=O)c3c(C2=O)cccc3)c2c(/C/1=N\NC(=O)c1ccc(cc1)[N+](=O)[O-])cccc2 |
| Number of orbitals | 574 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C25H19N5O6/c31-22(15-9-11-16(12-10-15)30(35)36)27-26-21-19-7-3-4-8-20(19)28(25(21)34)13-14-29-23(32)17-5-1-2-6-18(17)24(29)33/h1-12,35-36H,13-14H2,(H,27,31)/b26-21+ |
| Total Energy | -1677.507254 |
| Entropy | 3.101224D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1677.50631 |
| Standard InChI Key | InChIKey=VGMGYNDPSBCBFC-YYADALCUSA-N |
| Final Isomeric SMILES | ON(O)c1ccc(cc1)C(=O)N/N=C2/C(=O)N(CCN3C(=O)c4ccccc4C3=O)c5ccccc25 |
| SMILES | O=C1N(CCN2C(=O)c3c(C2=O)cccc3)c2c(/C/1=N\NC(=O)c1ccc(cc1)N(O)O)cccc2 |
| Gibbs energy | -1677.598773 |
| Thermal correction to Energy | 0.451233 |
| Thermal correction to Enthalpy | 0.452177 |
| Thermal correction to Gibbs energy | 0.359714 |
