| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)C[NH+]3CCN(CC3)c4c(nc(o4)c5ccco5)C#N |
| Molar mass | 488.20463 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84365 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.538209 |
| InChI | InChI=1/C25H26N7O4/c1-17-22(24(34)32(29(17)2)18-7-4-3-5-8-18)28-21(33)16-30-10-12-31(13-11-30)25-19(15-26)27-23(36-25)20-9-6-14-35-20/h3-9,14,30H,10-13,16H2,1-2H3,(H,28,33)/f/h28H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1641.639452 |
| Input SMILES | N#Cc1nc(oc1N1CC[NH+](CC1)CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)c1ccco1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C25H26N7O4/c1-17-22(24(34)32(29(17)2)18-7-4-3-5-8-18)28-21(33)16-30-10-12-31(13-11-30)25-19(15-26)27-23(36-25)20-9-6-14-35-20/h3-9,14,30H,10-13,16H2,1-2H3,(H,28,33) |
| Total Energy | -1641.609294 |
| Entropy | 3.328023D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1641.60835 |
| Standard InChI Key | InChIKey=CQHFZSKGYLCKHW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1N(C(=O)C(=C1C)NC(=O)C[NH]2CCN(CC2)c3oc(nc3C#N)c4occc4)c5ccccc5 |
| SMILES | N#Cc1nc(oc1N1CC[NH](CC1)CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)c1ccco1 |
| Gibbs energy | -1641.707575 |
| Thermal correction to Energy | 0.568367 |
| Thermal correction to Enthalpy | 0.569311 |
| Thermal correction to Gibbs energy | 0.470086 |
