GENERAL INFO

Title: 000048792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1201.46888995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3062 0.4982 2.4067 2.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0510 -126.1607 -117.1847 -4.7540 -6.0130 1.3764

JOB |

Energies

Energy Value Units
SCF Done: -1201.46892613 Eh
Zero-point correction 0.311603 Eh
Thermal correction to Energy 0.332087 Eh
Thermal correction to Enthalpy 0.333031 Eh
Thermal correction to Gibbs Free Energy 0.260920 Eh
Sum of electronic and zero-point Energies -1201.157323 Eh
Sum of electronic and thermal Energies -1201.136839 Eh
Sum of electronic and thermal Enthalpies -1201.135895 Eh
Sum of electronic and thermal Free Energies -1201.208006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1020 -1.1898 2.2619 2.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2551 -123.6638 -121.3517 1.4364 -7.4500 -4.2278

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