GENERAL INFO

Title: 000113018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.304005411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5132 3.2550 -0.0394 4.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9592 -65.7608 -82.5569 8.9193 -1.8763 0.5594

JOB |

Energies

Energy Value Units
SCF Done: -915.303944303 Eh
Zero-point correction 0.199839 Eh
Thermal correction to Energy 0.212833 Eh
Thermal correction to Enthalpy 0.213777 Eh
Thermal correction to Gibbs Free Energy 0.158749 Eh
Sum of electronic and zero-point Energies -915.104105 Eh
Sum of electronic and thermal Energies -915.091111 Eh
Sum of electronic and thermal Enthalpies -915.090167 Eh
Sum of electronic and thermal Free Energies -915.145195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6916 2.6698 0.0493 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4407 -63.6342 -82.6446 -11.8699 -0.8174 -0.5080

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