GENERAL INFO

Title: 000290214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO3S
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: -949.887598660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4537 -1.0706 0.0607 1.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0363 -77.0943 -77.4763 -8.5963 0.8737 0.2988

JOB |

Energies

Energy Value Units
SCF Done: -949.887591498 Eh
Zero-point correction 0.155467 Eh
Thermal correction to Energy 0.167876 Eh
Thermal correction to Enthalpy 0.168820 Eh
Thermal correction to Gibbs Free Energy 0.115551 Eh
Sum of electronic and zero-point Energies -949.732124 Eh
Sum of electronic and thermal Energies -949.719716 Eh
Sum of electronic and thermal Enthalpies -949.718771 Eh
Sum of electronic and thermal Free Energies -949.772040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4984 -1.0085 0.0111 1.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2175 -77.6214 -77.4140 8.8821 0.0180 0.0421

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