| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2nc(cn2c1)COc3ccc(cc3)C(=O)NNC(=O)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 440.17226 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.15216 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.46781 |
| InChI | InChI=1/C25H22N5O3/c1-16-6-11-23-27-18(14-30(23)13-16)15-33-19-9-7-17(8-10-19)24(31)28-29-25(32)21-12-26-22-5-3-2-4-20(21)22/h2-11,13-14,26H,12,15H2,1H3,(H,28,31)(H,29,32)/f/h28-29H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1455.649887 |
| Input SMILES | Cc1ccc2n(c1)cc(n2)COc1ccc(cc1)C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H22N5O3/c1-16-6-11-23-27-18(14-30(23)13-16)15-33-19-9-7-17(8-10-19)24(31)28-29-25(32)21-12-26-22-5-3-2-4-20(21)22/h2-11,13-14,26H,12,15H2,1H3,(H,28,31)(H,29,32) |
| Total Energy | -1455.624149 |
| Entropy | 3.049774D-04 |
| Number of imaginary frequencies | 2 |
| Enthalpy | -1455.623205 |
| Standard InChI Key | InChIKey=NJODNIXXOSPXRV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=CN2C=C(CO[C]3[CH][CH][C]([CH][CH]3)C(=O)NNC(=O)C4=C5C=CC=C[C]5NC4)[N][C]2C=C1 |
| SMILES | O=[C]([NH]NC(=O)[C]1[CH][CH][C]([CH][CH]1)OC[C]1[N][C]2[CH]=[CH][C](=CN2C=1)C)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1455.714134 |
| Thermal correction to Energy | 0.493548 |
| Thermal correction to Enthalpy | 0.494492 |
| Thermal correction to Gibbs energy | 0.403563 |
