GENERAL INFO

Title: 000049338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 3 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: -1067.42999549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4639 -5.5040 0.1244 6.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4280 -107.0290 -101.0633 -4.1976 7.3722 8.4896

JOB |

Energies

Energy Value Units
SCF Done: -1067.43002805 Eh
Zero-point correction 0.236689 Eh
Thermal correction to Energy 0.253831 Eh
Thermal correction to Enthalpy 0.254775 Eh
Thermal correction to Gibbs Free Energy 0.189414 Eh
Sum of electronic and zero-point Energies -1067.193339 Eh
Sum of electronic and thermal Energies -1067.176197 Eh
Sum of electronic and thermal Enthalpies -1067.175253 Eh
Sum of electronic and thermal Free Energies -1067.240614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5185 -3.9743 -3.7740 6.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5274 -111.6745 -96.2219 -7.5794 2.6954 -2.8984

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