| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(=O)[nH]c(n2)CCCC(=O)Nc3nc(cs3)c4ccc5c(c4)CCC(=O)N5 |
| Molar mass | 459.13651 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33915 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.453719 |
| InChI | InChI=1/C24H21N5O3S/c30-21(7-3-6-20-25-18-5-2-1-4-16(18)23(32)28-20)29-24-27-19(13-33-24)15-8-10-17-14(12-15)9-11-22(31)26-17/h1-2,4-5,8,10,12-13H,3,6-7,9,11H2,(H,26,31)(H,25,28,32)(H,27,29,30)/f/h26,28-29H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1815.073075 |
| Input SMILES | O=C(Nc1scc(n1)c1ccc2c(c1)CCC(=O)N2)CCCc1nc2ccccc2c(=O)[nH]1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H21N5O3S/c30-21(7-3-6-20-25-18-5-2-1-4-16(18)23(32)28-20)29-24-27-19(13-33-24)15-8-10-17-14(12-15)9-11-22(31)26-17/h1-2,4-5,8,10,12-13H,3,6-7,9,11H2,(H,26,31)(H,25,28,32)(H,27,29,30) |
| Total Energy | -1815.046742 |
| Entropy | 3.050444D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1815.045797 |
| Standard InChI Key | InChIKey=GHFRXZDSWNKPGU-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C1CC[C]2[CH][C]([CH][CH][C]2N1)c3csc(NC(=O)CCCC4=N[C]5[CH][CH][CH][CH][C]5C(=O)N4)n3 |
| SMILES | O=C(N[C]1SC=[C]([N]=1)[C]1[CH][CH][C]2[C]([CH]1)CCC(=O)N2)CCCC1=N[C]2[C]([CH][CH][CH][CH]2)C(=O)N1 |
| Gibbs energy | -1815.136746 |
| Thermal correction to Energy | 0.480053 |
| Thermal correction to Enthalpy | 0.480997 |
| Thermal correction to Gibbs energy | 0.390048 |
