GENERAL INFO

Title: 000076336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -777.290374037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1606 -0.0002 -0.9888 7.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6726 -57.1316 -72.2915 -0.0044 -12.4227 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -777.290377851 Eh
Zero-point correction 0.114080 Eh
Thermal correction to Energy 0.123653 Eh
Thermal correction to Enthalpy 0.124597 Eh
Thermal correction to Gibbs Free Energy 0.078250 Eh
Sum of electronic and zero-point Energies -777.176298 Eh
Sum of electronic and thermal Energies -777.166725 Eh
Sum of electronic and thermal Enthalpies -777.165781 Eh
Sum of electronic and thermal Free Energies -777.212128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0725 0.0000 -1.4961 7.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5248 -57.1319 -74.3230 -0.0002 12.1613 0.0002

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