GENERAL INFO

Title: 000032384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 S 1
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: -973.557364437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0055 0.2702 2.1167 2.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2701 -100.8866 -92.6501 -1.9085 0.3517 7.0401

JOB |

Energies

Energy Value Units
SCF Done: -973.557376692 Eh
Zero-point correction 0.255226 Eh
Thermal correction to Energy 0.269738 Eh
Thermal correction to Enthalpy 0.270682 Eh
Thermal correction to Gibbs Free Energy 0.212031 Eh
Sum of electronic and zero-point Energies -973.302150 Eh
Sum of electronic and thermal Energies -973.287639 Eh
Sum of electronic and thermal Enthalpies -973.286694 Eh
Sum of electronic and thermal Free Energies -973.345345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0956 1.9489 -0.6244 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6551 -95.0725 -97.8636 1.1329 1.4390 -8.1784

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