GENERAL INFO

Title: 000275649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7NO3S
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: -834.351034793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4130 -1.9924 -1.3587 9.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1862 -58.2141 -66.7541 0.2974 -1.2214 -1.7586

JOB |

Energies

Energy Value Units
SCF Done: -834.351005423 Eh
Zero-point correction 0.115430 Eh
Thermal correction to Energy 0.125105 Eh
Thermal correction to Enthalpy 0.126049 Eh
Thermal correction to Gibbs Free Energy 0.080112 Eh
Sum of electronic and zero-point Energies -834.235576 Eh
Sum of electronic and thermal Energies -834.225901 Eh
Sum of electronic and thermal Enthalpies -834.224956 Eh
Sum of electronic and thermal Free Energies -834.270893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2405 -2.6360 -1.4453 9.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8520 -59.7198 -66.7055 -2.6788 0.4092 2.0890

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