| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c(=O)c2ccccc2c(n1)C(=O)NNC(=O)C3(CCCC3)NC(=O)NCc4ccccc4 |
| Molar mass | 490.23285 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83358 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.584867 |
| InChI | InChI=1/C26H30N6O4/c1-2-16-32-23(34)20-13-7-6-12-19(20)21(31-32)22(33)29-30-24(35)26(14-8-9-15-26)28-25(36)27-17-18-10-4-3-5-11-18/h3-7,10-13H,2,8-9,14-17H2,1H3,(H,29,33)(H,30,35)(H2,27,28,36)/f/h27-30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1627.650668 |
| Input SMILES | CCCn1nc(C(=O)NNC(=O)C2(CCCC2)NC(=O)NCc2ccccc2)c2c(c1=O)cccc2 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C26H30N6O4/c1-2-16-32-23(34)20-13-7-6-12-19(20)21(31-32)22(33)29-30-24(35)26(14-8-9-15-26)28-25(36)27-17-18-10-4-3-5-11-18/h3-7,10-13H,2,8-9,14-17H2,1H3,(H,29,33)(H,30,35)(H2,27,28,36) |
| Total Energy | -1627.618969 |
| Entropy | 3.486601D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1627.618025 |
| Standard InChI Key | InChIKey=MLGJDMNKWVUCGT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN1N=C(C(=O)NNC(=O)C2(CCCC2)NC(=O)NCc3ccccc3)c4ccccc4C1=O |
| SMILES | CCCn1nc(C(=O)NNC(=O)C2(CCCC2)NC(=O)NCc2ccccc2)c2c(c1=O)cccc2 |
| Gibbs energy | -1627.721978 |
| Thermal correction to Energy | 0.616566 |
| Thermal correction to Enthalpy | 0.617511 |
| Thermal correction to Gibbs energy | 0.513557 |
