GENERAL INFO

Title: 000231819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2OS
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: -815.596436796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5033 5.2112 -0.3063 5.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9500 -70.4560 -65.2791 13.9130 2.1211 3.5474

JOB |

Energies

Energy Value Units
SCF Done: -815.596431113 Eh
Zero-point correction 0.134859 Eh
Thermal correction to Energy 0.145124 Eh
Thermal correction to Enthalpy 0.146069 Eh
Thermal correction to Gibbs Free Energy 0.098280 Eh
Sum of electronic and zero-point Energies -815.461572 Eh
Sum of electronic and thermal Energies -815.451307 Eh
Sum of electronic and thermal Enthalpies -815.450363 Eh
Sum of electronic and thermal Free Energies -815.498151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8483 -5.1744 -0.0976 5.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2252 -74.6135 -65.0065 12.4387 -2.9443 -3.4272

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