GENERAL INFO

Title: 000239921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -812.284107109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4454 1.8652 -0.0007 4.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8675 -70.9935 -60.9947 3.5215 -0.0043 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -812.284112125 Eh
Zero-point correction 0.082408 Eh
Thermal correction to Energy 0.089996 Eh
Thermal correction to Enthalpy 0.090941 Eh
Thermal correction to Gibbs Free Energy 0.049607 Eh
Sum of electronic and zero-point Energies -812.201704 Eh
Sum of electronic and thermal Energies -812.194116 Eh
Sum of electronic and thermal Enthalpies -812.193172 Eh
Sum of electronic and thermal Free Energies -812.234506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3090 2.1615 0.0007 4.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6865 -70.4984 -60.9948 -3.7680 -0.0045 0.0030

Report data Creative Commons License
This HTML file Creative Commons License