GENERAL INFO

Title: 000237864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO3S
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: -912.879722332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2389 2.0758 -0.4433 2.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4593 -77.3348 -66.6736 -17.6858 0.2775 -0.8899

JOB |

Energies

Energy Value Units
SCF Done: -912.879698443 Eh
Zero-point correction 0.170725 Eh
Thermal correction to Energy 0.182192 Eh
Thermal correction to Enthalpy 0.183136 Eh
Thermal correction to Gibbs Free Energy 0.132678 Eh
Sum of electronic and zero-point Energies -912.708974 Eh
Sum of electronic and thermal Energies -912.697506 Eh
Sum of electronic and thermal Enthalpies -912.696562 Eh
Sum of electronic and thermal Free Energies -912.747021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2812 -2.0656 0.3647 2.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6290 -76.1282 -66.7665 16.7704 0.7464 -1.4336

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