GENERAL INFO

Title: 000233536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NOS2
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: -1314.13346242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0640 -0.6855 0.4981 4.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9635 -104.5494 -98.4760 11.0091 -2.0066 2.6575

JOB |

Energies

Energy Value Units
SCF Done: -1314.13353174 Eh
Zero-point correction 0.212677 Eh
Thermal correction to Energy 0.226840 Eh
Thermal correction to Enthalpy 0.227784 Eh
Thermal correction to Gibbs Free Energy 0.170201 Eh
Sum of electronic and zero-point Energies -1313.920855 Eh
Sum of electronic and thermal Energies -1313.906692 Eh
Sum of electronic and thermal Enthalpies -1313.905748 Eh
Sum of electronic and thermal Free Energies -1313.963331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1257 0.4580 -0.0280 4.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6592 -103.3680 -97.7582 -10.9283 0.4635 0.6157

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