GENERAL INFO

Title: 000261442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N2OS
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: -737.062135819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3532 -4.9811 0.0006 6.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3898 -54.9745 -55.8086 4.3776 0.0020 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -737.062138355 Eh
Zero-point correction 0.077036 Eh
Thermal correction to Energy 0.085898 Eh
Thermal correction to Enthalpy 0.086842 Eh
Thermal correction to Gibbs Free Energy 0.041770 Eh
Sum of electronic and zero-point Energies -736.985102 Eh
Sum of electronic and thermal Energies -736.976240 Eh
Sum of electronic and thermal Enthalpies -736.975296 Eh
Sum of electronic and thermal Free Energies -737.020368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1797 -5.1276 0.0006 6.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7982 -56.3487 -55.8087 4.2864 0.0021 0.0007

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