GENERAL INFO

Title: 000143991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1068.31096589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5140 -0.7207 -1.4497 1.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6090 -63.5836 -72.1682 2.5610 -4.2950 0.8472

JOB |

Energies

Energy Value Units
SCF Done: -1068.31094839 Eh
Zero-point correction 0.148052 Eh
Thermal correction to Energy 0.159386 Eh
Thermal correction to Enthalpy 0.160330 Eh
Thermal correction to Gibbs Free Energy 0.109990 Eh
Sum of electronic and zero-point Energies -1068.162897 Eh
Sum of electronic and thermal Energies -1068.151563 Eh
Sum of electronic and thermal Enthalpies -1068.150618 Eh
Sum of electronic and thermal Free Energies -1068.200958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4764 -0.6820 1.4807 1.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1182 -63.2008 -71.8476 -2.7504 -4.2012 -0.9636

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