GENERAL INFO

Title: 000176619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 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: -1443.29871873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 -7.4026 0.0059 7.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4838 -109.1589 -117.8057 -0.0240 -1.9202 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1443.29864502 Eh
Zero-point correction 0.208403 Eh
Thermal correction to Energy 0.224555 Eh
Thermal correction to Enthalpy 0.225500 Eh
Thermal correction to Gibbs Free Energy 0.162321 Eh
Sum of electronic and zero-point Energies -1443.090242 Eh
Sum of electronic and thermal Energies -1443.074090 Eh
Sum of electronic and thermal Enthalpies -1443.073145 Eh
Sum of electronic and thermal Free Energies -1443.136324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 7.4029 0.0019 7.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3465 -111.6796 -112.9448 -0.0103 13.9844 0.0003

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