GENERAL INFO

Title: 000144010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 S 2
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: -1178.89039097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 8.2248 0.0003 8.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6087 -89.0313 -83.8476 0.0070 -5.5802 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1178.89027552 Eh
Zero-point correction 0.185848 Eh
Thermal correction to Energy 0.198024 Eh
Thermal correction to Enthalpy 0.198969 Eh
Thermal correction to Gibbs Free Energy 0.146474 Eh
Sum of electronic and zero-point Energies -1178.704427 Eh
Sum of electronic and thermal Energies -1178.692251 Eh
Sum of electronic and thermal Enthalpies -1178.691307 Eh
Sum of electronic and thermal Free Energies -1178.743801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 8.2260 0.0001 8.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3929 -84.9360 -82.0611 -0.0022 -6.9272 0.0001

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