GENERAL INFO

Title: 000189509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -1010.66687449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0909 4.1505 -0.2646 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0264 -98.4778 -95.3796 3.9560 -21.9272 -3.9658

JOB |

Energies

Energy Value Units
SCF Done: -1010.66694099 Eh
Zero-point correction 0.254461 Eh
Thermal correction to Energy 0.270017 Eh
Thermal correction to Enthalpy 0.270961 Eh
Thermal correction to Gibbs Free Energy 0.210066 Eh
Sum of electronic and zero-point Energies -1010.412480 Eh
Sum of electronic and thermal Energies -1010.396924 Eh
Sum of electronic and thermal Enthalpies -1010.395980 Eh
Sum of electronic and thermal Free Energies -1010.456875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2220 -3.7300 1.7549 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7440 -100.0607 -93.1740 2.4290 22.2832 -1.1157

Report data Creative Commons License
This HTML file Creative Commons License