GENERAL INFO

Title: 000029085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 2 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: -1044.19910128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1480 -1.4556 -0.3772 3.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4145 -106.4299 -95.3497 -7.9990 1.1853 -5.0479

JOB |

Energies

Energy Value Units
SCF Done: -1044.19908358 Eh
Zero-point correction 0.188271 Eh
Thermal correction to Energy 0.201331 Eh
Thermal correction to Enthalpy 0.202275 Eh
Thermal correction to Gibbs Free Energy 0.147266 Eh
Sum of electronic and zero-point Energies -1044.010813 Eh
Sum of electronic and thermal Energies -1043.997752 Eh
Sum of electronic and thermal Enthalpies -1043.996808 Eh
Sum of electronic and thermal Free Energies -1044.051818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0946 -1.6084 0.0749 3.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1323 -107.3690 -93.6208 -8.7624 2.4772 -3.0487

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