GENERAL INFO

Title: 000297998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO3S
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: -988.893221297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3465 4.9782 1.2850 5.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0742 -90.1982 -79.3297 6.5812 1.4676 -5.6985

JOB |

Energies

Energy Value Units
SCF Done: -988.893181517 Eh
Zero-point correction 0.178248 Eh
Thermal correction to Energy 0.193073 Eh
Thermal correction to Enthalpy 0.194017 Eh
Thermal correction to Gibbs Free Energy 0.134278 Eh
Sum of electronic and zero-point Energies -988.714934 Eh
Sum of electronic and thermal Energies -988.700109 Eh
Sum of electronic and thermal Enthalpies -988.699165 Eh
Sum of electronic and thermal Free Energies -988.758904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1236 2.1502 -4.7759 5.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5766 -77.6691 -93.0962 -2.8652 3.3019 4.6542

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