GENERAL INFO

Title: 000126223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1046.38838513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8878 1.1546 -1.2489 2.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6246 -98.3851 -99.2920 12.4922 11.6003 7.8697

JOB |

Energies

Energy Value Units
SCF Done: -1046.38823323 Eh
Zero-point correction 0.225054 Eh
Thermal correction to Energy 0.240335 Eh
Thermal correction to Enthalpy 0.241279 Eh
Thermal correction to Gibbs Free Energy 0.180914 Eh
Sum of electronic and zero-point Energies -1046.163179 Eh
Sum of electronic and thermal Energies -1046.147899 Eh
Sum of electronic and thermal Enthalpies -1046.146955 Eh
Sum of electronic and thermal Free Energies -1046.207319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7728 1.3463 1.2246 2.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8994 -101.0339 -99.7236 -11.7933 12.1384 -6.7583

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