GENERAL INFO

Title: 000007229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 S 3
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: -1768.34297390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 1.9755 -4.4231 4.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2490 -119.0464 -130.9951 -4.2301 10.6919 -1.3832

JOB |

Energies

Energy Value Units
SCF Done: -1768.34295137 Eh
Zero-point correction 0.235768 Eh
Thermal correction to Energy 0.253519 Eh
Thermal correction to Enthalpy 0.254463 Eh
Thermal correction to Gibbs Free Energy 0.187593 Eh
Sum of electronic and zero-point Energies -1768.107184 Eh
Sum of electronic and thermal Energies -1768.089433 Eh
Sum of electronic and thermal Enthalpies -1768.088489 Eh
Sum of electronic and thermal Free Energies -1768.155358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1220 3.6343 3.2020 4.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1183 -118.4659 -128.0798 6.8289 9.1200 -2.0665

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