| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccccc1n2c(=O)c3ccccc3nc2SCC(=O)N4c5ccccc5NC(=O)C[C@@H]4C |
| Molar mass | 498.17256 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94896 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.531358 |
| InChI | InChI=1/C28H26N4O3S/c1-3-19-10-4-8-14-23(19)32-27(35)20-11-5-6-12-21(20)30-28(32)36-17-26(34)31-18(2)16-25(33)29-22-13-7-9-15-24(22)31/h4-15,18H,3,16-17H2,1-2H3,(H,29,33)/t18-/m0/s1/f/h29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1914.896269 |
| Input SMILES | CCc1ccccc1n1c(SCC(=O)N2[C@@H](C)CC(=O)Nc3c2cccc3)nc2c(c1=O)cccc2 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C28H26N4O3S/c1-3-19-10-4-8-14-23(19)32-27(35)20-11-5-6-12-21(20)30-28(32)36-17-26(34)31-18(2)16-25(33)29-22-13-7-9-15-24(22)31/h4-15,18H,3,16-17H2,1-2H3,(H,29,33)/t18-/m0/s1 |
| Total Energy | -1914.866775 |
| Entropy | 3.173369D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1914.865831 |
| Standard InChI Key | InChIKey=WYRBXSKGHZNYRQ-SFHVURJKSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][CH][C]1N2C(=O)[C]3[CH][CH][CH][CH][C]3N=C2SCC(=O)N4[C]5[CH][CH][CH][CH][C]5NC(=O)C[C@@H]4C |
| SMILES | CC[C]1[CH][CH][CH][CH][C]1N1C(=N[C]2[C]([CH][CH][CH][CH]2)C1=O)SCC(=O)N1[C@@H](C)CC(=O)N[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1914.960445 |
| Thermal correction to Energy | 0.560852 |
| Thermal correction to Enthalpy | 0.561797 |
| Thermal correction to Gibbs energy | 0.467182 |
