GENERAL INFO

Title: 000048744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 3 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: -1122.96069394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1390 -3.0228 -0.3600 3.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4870 -108.5471 -103.3750 0.9556 -6.3076 -4.9910

JOB |

Energies

Energy Value Units
SCF Done: -1122.96076679 Eh
Zero-point correction 0.255339 Eh
Thermal correction to Energy 0.272738 Eh
Thermal correction to Enthalpy 0.273682 Eh
Thermal correction to Gibbs Free Energy 0.208923 Eh
Sum of electronic and zero-point Energies -1122.705427 Eh
Sum of electronic and thermal Energies -1122.688029 Eh
Sum of electronic and thermal Enthalpies -1122.687085 Eh
Sum of electronic and thermal Free Energies -1122.751844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0352 0.4391 3.0153 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2580 -102.4797 -110.2058 -6.4008 -0.7752 3.0102

Report data Creative Commons License
This HTML file Creative Commons License