GENERAL INFO

Title: 000065837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 3 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: -1938.52795273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9777 -1.9602 2.8440 6.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6785 -125.2061 -145.8375 4.5318 7.8364 -7.5452

JOB |

Energies

Energy Value Units
SCF Done: -1938.52797320 Eh
Zero-point correction 0.231382 Eh
Thermal correction to Energy 0.251080 Eh
Thermal correction to Enthalpy 0.252024 Eh
Thermal correction to Gibbs Free Energy 0.179161 Eh
Sum of electronic and zero-point Energies -1938.296592 Eh
Sum of electronic and thermal Energies -1938.276894 Eh
Sum of electronic and thermal Enthalpies -1938.275949 Eh
Sum of electronic and thermal Free Energies -1938.348812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8899 -0.8121 3.4843 6.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6594 -133.5184 -137.5552 5.9121 4.9301 -11.9435

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