GENERAL INFO

Title: 000061778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 O 4 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -699.058113392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 1.5137 -1.4242 2.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2448 -45.1206 -41.4899 -0.0109 0.0240 -4.0663

JOB |

Energies

Energy Value Units
SCF Done: -699.058103253 Eh
Zero-point correction 0.021048 Eh
Thermal correction to Energy 0.026292 Eh
Thermal correction to Enthalpy 0.027236 Eh
Thermal correction to Gibbs Free Energy -0.007667 Eh
Sum of electronic and zero-point Energies -699.037056 Eh
Sum of electronic and thermal Energies -699.031811 Eh
Sum of electronic and thermal Enthalpies -699.030867 Eh
Sum of electronic and thermal Free Energies -699.065771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7828 -1.1711 0.0008 2.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8198 -46.8384 -47.2450 -2.7138 0.0034 -0.0011

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