GENERAL INFO

Title: 000198572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1523.00271763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6445 -0.9504 0.2062 3.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4370 -124.6778 -122.6762 8.0892 2.5579 3.4303

JOB |

Energies

Energy Value Units
SCF Done: -1523.00267233 Eh
Zero-point correction 0.285607 Eh
Thermal correction to Energy 0.305624 Eh
Thermal correction to Enthalpy 0.306568 Eh
Thermal correction to Gibbs Free Energy 0.233347 Eh
Sum of electronic and zero-point Energies -1522.717065 Eh
Sum of electronic and thermal Energies -1522.697048 Eh
Sum of electronic and thermal Enthalpies -1522.696104 Eh
Sum of electronic and thermal Free Energies -1522.769325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6932 -0.7527 -0.1518 3.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3855 -127.1823 -121.6457 -5.6983 3.3475 -2.0980

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