Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC[NH+]1CCN(CC1)c2c(c(=O)n3cc(ccc3n2)C)/C=C\4/C(=O)N(C(=S)S4)CCCOC |
Molar mass | 490.19466 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 8.08661 |
Number of basis functions | 567 |
Zero Point Vibrational Energy | 0.586703 |
InChI | InChI=1/C23H32N5O3S2/c1-4-25-9-11-26(12-10-25)20-17(21(29)28-15-16(2)6-7-19(28)24-20)14-18-22(30)27(23(32)33-18)8-5-13-31-3/h6-7,14-15,25,28H,4-5,8-13H2,1-3H3,(H,24,29)/b18-14-/f/h24H |
Number of occupied orbitals | 130 |
Energy at 0K | -2180.513343 |
Input SMILES | COCCCN1C(=S)S/C(=C\c2c(nc3n(c2=O)cc(cc3)C)N2CC[NH+](CC2)CC)/C1=O |
Number of orbitals | 567 |
Number of virtual orbitals | 437 |
Standard InChI | InChI=1S/C23H32N5O3S2/c1-4-25-9-11-26(12-10-25)20-17(21(29)28-15-16(2)6-7-19(28)24-20)14-18-22(30)27(23(32)33-18)8-5-13-31-3/h6-7,14-15,25,28H,4-5,8-13H2,1-3H3,(H,24,29)/b18-14- |
Total Energy | -2180.481974 |
Entropy | 3.346235D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2180.48103 |
Standard InChI Key | InChIKey=RKPJRIKRNFZCEP-JXAWBTAJSA-N |
Final Isomeric SMILES | CC[NH]1CCN(CC1)[C]2N[C]3C=CC(=C[NH]3C(=O)[C]2\C=C4/SC(=S)N(CCCOC)C4=O)C |
SMILES | COCCCN1C(=S)S/C(=C\[C]2[C]([NH][C]3[CH]=[CH][C](=C[NH]3C2=O)C)N2CC[NH](CC2)CC)/C1=O |
Gibbs energy | -2180.580798 |
Thermal correction to Energy | 0.618072 |
Thermal correction to Enthalpy | 0.619016 |
Thermal correction to Gibbs energy | 0.519248 |