GENERAL INFO

Title: 000118625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 1 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: -1408.67434678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1582 -1.2148 -1.5430 7.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6156 -121.4798 -112.2582 -7.1591 -0.4969 -4.0079

JOB |

Energies

Energy Value Units
SCF Done: -1408.67429803 Eh
Zero-point correction 0.258435 Eh
Thermal correction to Energy 0.274752 Eh
Thermal correction to Enthalpy 0.275696 Eh
Thermal correction to Gibbs Free Energy 0.212816 Eh
Sum of electronic and zero-point Energies -1408.415863 Eh
Sum of electronic and thermal Energies -1408.399546 Eh
Sum of electronic and thermal Enthalpies -1408.398602 Eh
Sum of electronic and thermal Free Energies -1408.461482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3146 1.1024 0.6165 7.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0667 -121.1614 -110.8769 7.1380 -2.0153 0.7277

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