GENERAL INFO

Title: 000244258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH5NO3S
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: -718.952766127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9825 -0.3723 -2.3043 3.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4716 -43.2681 -47.2747 -6.0738 -1.3379 0.8335

JOB |

Energies

Energy Value Units
SCF Done: -718.952770226 Eh
Zero-point correction 0.072520 Eh
Thermal correction to Energy 0.080873 Eh
Thermal correction to Enthalpy 0.081817 Eh
Thermal correction to Gibbs Free Energy 0.039841 Eh
Sum of electronic and zero-point Energies -718.880250 Eh
Sum of electronic and thermal Energies -718.871897 Eh
Sum of electronic and thermal Enthalpies -718.870953 Eh
Sum of electronic and thermal Free Energies -718.912929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9626 1.9011 -1.3975 3.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5295 -44.7759 -46.3565 -5.6007 -2.9572 1.8556

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