GENERAL INFO

Title: 000126103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 1 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: -972.570198431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3971 -3.1826 0.9009 3.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2728 -96.9311 -93.4518 -14.2164 -9.8124 -0.7089

JOB |

Energies

Energy Value Units
SCF Done: -972.570181088 Eh
Zero-point correction 0.246819 Eh
Thermal correction to Energy 0.262869 Eh
Thermal correction to Enthalpy 0.263814 Eh
Thermal correction to Gibbs Free Energy 0.200343 Eh
Sum of electronic and zero-point Energies -972.323362 Eh
Sum of electronic and thermal Energies -972.307312 Eh
Sum of electronic and thermal Enthalpies -972.306368 Eh
Sum of electronic and thermal Free Energies -972.369838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3164 3.0167 1.3773 3.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1157 -95.7565 -93.5487 -16.1352 7.5923 -0.1295

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