GENERAL INFO

Title: 000119391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 N 2 S 1
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: -584.600583766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2570 -0.0034 -0.0002 3.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4301 -29.7852 -37.1469 -0.0117 0.0019 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -584.600583766 Eh
Zero-point correction 0.040701 Eh
Thermal correction to Energy 0.044703 Eh
Thermal correction to Enthalpy 0.045647 Eh
Thermal correction to Gibbs Free Energy 0.013430 Eh
Sum of electronic and zero-point Energies -584.559883 Eh
Sum of electronic and thermal Energies -584.555881 Eh
Sum of electronic and thermal Enthalpies -584.554937 Eh
Sum of electronic and thermal Free Energies -584.587153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2570 -0.0005 -0.0002 3.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6274 -29.7852 -37.1469 0.0025 -0.0010 0.0001

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