GENERAL INFO

Title: 000191485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -779.713937506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9128 -7.6403 0.0030 7.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1057 -76.9244 -68.3696 -2.9897 -0.0054 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -779.713935103 Eh
Zero-point correction 0.158332 Eh
Thermal correction to Energy 0.167436 Eh
Thermal correction to Enthalpy 0.168381 Eh
Thermal correction to Gibbs Free Energy 0.123660 Eh
Sum of electronic and zero-point Energies -779.555603 Eh
Sum of electronic and thermal Energies -779.546499 Eh
Sum of electronic and thermal Enthalpies -779.545555 Eh
Sum of electronic and thermal Free Energies -779.590275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6024 6.7992 0.0023 7.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5979 -66.5732 -68.3692 -8.3902 0.0033 -0.0030

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