GENERAL INFO

Title: 000247650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149817
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: -815.599528755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0650 -4.1986 -0.0181 4.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0226 -67.8939 -68.1640 -7.8549 0.0200 -0.0262

JOB |

Energies

Energy Value Units
SCF Done: -815.599533027 Eh
Zero-point correction 0.134402 Eh
Thermal correction to Energy 0.143112 Eh
Thermal correction to Enthalpy 0.144056 Eh
Thermal correction to Gibbs Free Energy 0.099936 Eh
Sum of electronic and zero-point Energies -815.465131 Eh
Sum of electronic and thermal Energies -815.456421 Eh
Sum of electronic and thermal Enthalpies -815.455477 Eh
Sum of electronic and thermal Free Energies -815.499597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3216 -4.1866 -0.0190 4.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1230 -68.4227 -68.1638 9.3217 0.0814 0.0337

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