GENERAL INFO

Title: 000140978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -799.573882616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9595 1.0438 1.4085 1.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5311 -66.7921 -69.5315 3.5481 2.4380 1.5250

JOB |

Energies

Energy Value Units
SCF Done: -799.573885576 Eh
Zero-point correction 0.145517 Eh
Thermal correction to Energy 0.155424 Eh
Thermal correction to Enthalpy 0.156368 Eh
Thermal correction to Gibbs Free Energy 0.109529 Eh
Sum of electronic and zero-point Energies -799.428368 Eh
Sum of electronic and thermal Energies -799.418462 Eh
Sum of electronic and thermal Enthalpies -799.417518 Eh
Sum of electronic and thermal Free Energies -799.464356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9507 -1.0450 1.4137 1.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8818 -67.2512 -69.2674 3.0343 -2.2395 -1.4386

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