GENERAL INFO

Title: 000274983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N2O2S
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: -813.489394279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1007 -0.2046 -1.1495 2.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5164 -72.5148 -56.8280 6.3906 -4.3031 -2.2589

JOB |

Energies

Energy Value Units
SCF Done: -813.489377353 Eh
Zero-point correction 0.105517 Eh
Thermal correction to Energy 0.114357 Eh
Thermal correction to Enthalpy 0.115301 Eh
Thermal correction to Gibbs Free Energy 0.070893 Eh
Sum of electronic and zero-point Energies -813.383860 Eh
Sum of electronic and thermal Energies -813.375020 Eh
Sum of electronic and thermal Enthalpies -813.374076 Eh
Sum of electronic and thermal Free Energies -813.418484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0308 0.6182 1.1273 2.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8392 -74.5862 -57.0117 -4.2170 4.2262 -1.4381

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