GENERAL INFO

Title: 000272756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O3S
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: -1163.37506449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9826 -1.6214 3.2718 4.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2683 -113.7471 -109.5599 -13.6856 10.5767 1.5663

JOB |

Energies

Energy Value Units
SCF Done: -1163.37504610 Eh
Zero-point correction 0.304180 Eh
Thermal correction to Energy 0.324509 Eh
Thermal correction to Enthalpy 0.325453 Eh
Thermal correction to Gibbs Free Energy 0.254223 Eh
Sum of electronic and zero-point Energies -1163.070867 Eh
Sum of electronic and thermal Energies -1163.050537 Eh
Sum of electronic and thermal Enthalpies -1163.049593 Eh
Sum of electronic and thermal Free Energies -1163.120823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0640 2.8764 -2.1755 4.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8406 -115.0430 -108.9424 17.3893 -4.2196 -0.2731

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