GENERAL INFO

Title: 000173996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 2 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1767.75874403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6412 2.0127 2.5823 3.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9877 -97.5995 -111.7241 -6.2529 -3.8248 2.2012

JOB |

Energies

Energy Value Units
SCF Done: -1767.75871025 Eh
Zero-point correction 0.240201 Eh
Thermal correction to Energy 0.258460 Eh
Thermal correction to Enthalpy 0.259405 Eh
Thermal correction to Gibbs Free Energy 0.193177 Eh
Sum of electronic and zero-point Energies -1767.518509 Eh
Sum of electronic and thermal Energies -1767.500250 Eh
Sum of electronic and thermal Enthalpies -1767.499306 Eh
Sum of electronic and thermal Free Energies -1767.565533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4716 -1.9119 -1.5697 2.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6138 -97.6426 -112.6478 6.8400 -1.6652 -1.2169

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